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ASINEX-ZINC00314319

 MMsINC code: MMs00116760
Type: Neutral
Formula: C10H11N3S2
SMILES:   s1c(nnc1SCc1ccccc1)NC
InChI:   InChI=1/C10H11N3S2/c1-11-9-12-13-10(15-9)14-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=23.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -4.51059  SlogP: 3.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306126  Sterimol/B1: 2.07878  Sterimol/B2: 3.61764  Sterimol/B3: 3.61777
  Sterimol/B4: 4.58825  Sterimol/L: 16.581 
 
 Surface and Volume Properties
  Accessible surface: 464.979  Positive charged surface: 265.567  Negative charged surface: 199.412  Volume: 218.125
  Hydrophobic surface: 349.623  Hydrophilic surface: 115.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.